Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004729

Phytochemical name: Intermedine

Synonymous chemical names:
intermedine

External chemical identifiers:
CID:CID_114843, ChEBI:CHEBI:5941, FDASRS:DLC9FEP81A, SureChEMBL:SCHEMBL23464

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Chemical structure information

SMILES:
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O

InChI:
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1

InChIKey:
SFVVQRJOGUKCEG-OPQSFPLASA-N

DeepSMILES:
O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@H]O)C))CC)C))O

Functional groups:
CO, CN(C)C, CC=C(C)C, COC(C)=O

Link to spectral information:
MSBNK-NaToxAq-NA003201, MSBNK-NaToxAq-NA003202, MSBNK-NaToxAq-NA003203, MSBNK-NaToxAq-NA003200, MSBNK-NaToxAq-NA003565, MSBNK-NaToxAq-NA003566, MSBNK-NaToxAq-NA003567, MSBNK-NaToxAq-NA003564, MSBNK-NaToxAq-NA003199, MSBNK-NaToxAq-NA003568, MSBNK-NaToxAq-NA002822, MSBNK-NaToxAq-NA002821, MSBNK-NaToxAq-NA002820, MSBNK-NaToxAq-NA002819, MSBNK-NaToxAq-NA002428, MSBNK-NaToxAq-NA002427, MSBNK-NaToxAq-NA002426, MSBNK-NaToxAq-NA002425, MSBNK-NaToxAq-NA002424, MSBNK-NaToxAq-NA002823

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.054

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Chemical structure download